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Computational Prediction of Kinetic Rate Constants

Award Information
Agency: Department of Defense
Branch: Air Force
Contract: FA9550-07-C-0033
Agency Tracking Number: F054-010-0256
Amount: $250,000.00
Phase: Phase II
Program: STTR
Solicitation Topic Code: AF05-T010
Solicitation Number: N/A
Timeline
Solicitation Year: 2005
Award Year: 2007
Award Start Date (Proposal Award Date): 2007-09-28
Award End Date (Contract End Date): 2009-09-28
Small Business Information
1421 NW 47th Terrace
Gainesville, FL 32605
United States
DUNS: 166873369
HUBZone Owned: No
Woman Owned: No
Socially and Economically Disadvantaged: No
Principal Investigator
 Rodney J Bartlett
 Graduate Research Professor
 (352) 392-6974
 bartlett@qtp.ufl.edu
Business Contact
 Mark Ponton
Title: Senior Scientist
Phone: (352) 334-7280
Email: ponton@qtp.ufl.edu
Research Institution
 UNIV. OF FLORIDA
 Rodney J Bartlett
 
PO Box 118435
Gainesville, FL 32611
United States

 (352) 392-6974
 Nonprofit College or University
Abstract

This STTR phase II proposal addresses AFOSR's task to: "Develop seamless, easy to use, efficient code to calculate electronic wave functions and potential energy surfaces of molecules and predict kinetic rate constants for reactions a priori." This is a long-unsolved problem, fundamental to chemistry, where quantum chemical methods must be extremely accurate to yield reliable rate constants. Yet unlike molecular structure and spectra, where computational chemistry has had an enormous impact; there is no similar, systematized and calibrated user friendly software available to reliably describe the kinetics aspect of chemistry. To address this problem, we bring together the small business, ACES QC, which has had notable successes in determining gas phase rate constants for several atom systems, using coupled-cluster and the ACES program system; with components of the University of Florida's Quantum Theory Project; and HyperCube, whose widely used HyperChem program offers the tools and ease of use to begin to systematize the computational chemistry kinetics problem to complement that for structure and spectra; and the guidance of the prominent atmospheric kinetics group at the University of Michigan.

* Information listed above is at the time of submission. *

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